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ENAMINE-ZINC02584086

 MMsINC code: MMs01252143
Type: Neutral
Formula: C22H16N2O
SMILES:   O=Cc1cn(nc1-c1ccc(cc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H16N2O/c25-16-20-15-24(21-9-5-2-6-10-21)23-22(20)19-13-11-18(12-14-19)17-7-3-1-4-8-17/h1-16H

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Potential Energy
Epot(MMFF94)=103.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.383 g/mol  logS: -6.36646  SlogP: 5.0188  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0122671  Sterimol/B1: 2.56441  Sterimol/B2: 2.76553  Sterimol/B3: 4.07293
  Sterimol/B4: 6.69362  Sterimol/L: 19.2468 
 
 Surface and Volume Properties
  Accessible surface: 596.115  Positive charged surface: 275.944  Negative charged surface: 309.1  Volume: 325.75
  Hydrophobic surface: 504.374  Hydrophilic surface: 91.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.